prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H30N2O5S2 — CID 6168001

About prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6168001) has the molecular formula C28H30N2O5S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6168001
• Molecular Formula: C28H30N2O5S2
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.16
• IUPAC Name: prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1ccc(OCCCCC)c(OC)c1
• InChI: InChI=1S/C28H30N2O5S2/c1-5-7-8-14-34-21-12-11-19(16-22(21)33-4)25-24(27(32)35-13-6-2)18(3)29-28-30(25)26(31)23(37-28)17-20-10-9-15-36-20/h6,9-12,15-17,25H,2,5,7-8,13-14H2,1,3-4H3/b23-17-
• InChIKey: UVAIOSUUTBNTKA-QJOMJCCJSA-N
• XLogP: 4.60
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6168001) is prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2C1c1ccc(OCCCCC)c(OC)c1.

What is the InChIKey of prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is UVAIOSUUTBNTKA-QJOMJCCJSA-N. The full InChI is InChI=1S/C28H30N2O5S2/c1-5-7-8-14-34-21-12-11-19(16-22(21)33-4)25-24(27(32)35-13-6-2)18(3)29-28-30(25)26(31)23(37-28)17-20-10-9-15-36-20/h6,9-12,15-17,25H,2,5,7-8,13-14H2,1,3-4H3/b23-17-.

What are the key properties of prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2Z)-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6168001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).